GENERAL INFO

Title: 000253364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.15151208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6833 -7.2678 1.6240 8.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7526 -91.7235 -100.6414 12.8265 2.8734 3.2981

JOB |

Energies

Energy Value Units
SCF Done: -1098.15145541 Eh
Zero-point correction 0.178172 Eh
Thermal correction to Energy 0.192793 Eh
Thermal correction to Enthalpy 0.193737 Eh
Thermal correction to Gibbs Free Energy 0.134033 Eh
Sum of electronic and zero-point Energies -1097.973283 Eh
Sum of electronic and thermal Energies -1097.958663 Eh
Sum of electronic and thermal Enthalpies -1097.957718 Eh
Sum of electronic and thermal Free Energies -1098.017422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2768 6.9248 -1.2661 8.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9900 -90.6675 -100.1380 -11.4833 -4.1396 2.3825

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